2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide

C22H24FN5O2 — CID 29149397

IUPAC2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESO=C(Cc1cccc(F)c1)NCc1nnc2n1CCN(Cc1ccccc1O)CC2
InChIInChI=1S/C22H24FN5O2/c23-18-6-3-4-16(12-18)13-22(30)24-14-21-26-25-20-8-9-27(10-11-28(20)21)15-17-5-1-2-7-19(17)29/h1-7,12,29H,8-11,13-15H2,(H,24,30)
InChIKeyZFGXKCUXCDFINA-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.04
Rot. Bonds6

About 2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide

2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (PubChem CID 29149397) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
PubChem CID29149397
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESO=C(Cc1cccc(F)c1)NCc1nnc2n1CCN(Cc1ccccc1O)CC2
InChIInChI=1S/C22H24FN5O2/c23-18-6-3-4-16(12-18)13-22(30)24-14-21-26-25-20-8-9-27(10-11-28(20)21)15-17-5-1-2-7-19(17)29/h1-7,12,29H,8-11,13-15H2,(H,24,30)
InChIKeyZFGXKCUXCDFINA-UHFFFAOYSA-N
XLogP2.04
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (CID 29149397) is 2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is O=C(Cc1cccc(F)c1)NCc1nnc2n1CCN(Cc1ccccc1O)CC2.
What is the InChIKey of 2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The InChIKey is ZFGXKCUXCDFINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c23-18-6-3-4-16(12-18)13-22(30)24-14-21-26-25-20-8-9-27(10-11-28(20)21)15-17-5-1-2-7-19(17)29/h1-7,12,29H,8-11,13-15H2,(H,24,30).
What are the key properties of 2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide has a molecular weight of 409.47 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is sourced from PubChem (CID 29149397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).